69222781 -OEChem-05132415413D 38 40 0 0 0 0 0 0 0999 V2000 4.9088 0.9917 -1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.2975 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -1.7505 -0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 -0.9123 -0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -1.3667 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.6018 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 -0.4914 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -0.8623 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 0.3331 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 1.9080 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.1601 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 -1.0972 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -1.8863 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 1.4023 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.3074 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 2.9576 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 2.7041 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -0.6299 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 0.0726 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -3.2646 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 1.4402 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -1.8385 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -2.1517 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 0.4723 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 2.1523 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 0.0256 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.6410 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 1.2307 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 3.9685 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 3.5178 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.8129 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 0.4071 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -3.4771 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 -4.0150 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -3.3584 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 1.9642 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 0.5999 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 2.1627 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 69222781 > 0.6 > 1 57 36 67 33 38 28 29 58 4 66 69 16 12 48 54 68 21 61 65 13 26 53 5 43 34 59 31 35 9 51 7 60 2 44 18 45 55 56 14 41 3 32 22 37 11 63 27 6 40 64 42 25 52 10 17 24 39 15 62 19 23 20 50 8 46 47 30 49 > 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.48 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.14 21 0.28 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 4 -0.62 5 0.51 7 0.41 8 -0.14 9 0.31 > 4 > 7 1 1 acceptor 1 2 donor 3 2 3 7 cation 3 3 4 13 cation 6 3 4 6 7 9 13 rings 6 6 9 10 14 16 17 rings 6 8 11 12 15 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0420417D00000001 > 78.1056 > 35.694 > 10319926 262 18128228165895391994 10411042 1 18052533572187513967 10498660 4 18201440246867950016 10595046 47 18336265734505210182 10670039 82 18411704288038180036 10912923 1 18040990761315508634 11056379 131 18341897436856902175 12107183 9 17831006936865227738 12173636 292 18126276451024693773 12236239 1 18040995141712606387 12390115 104 17845100567452669665 12403814 3 17749667386093406285 12596602 18 17530969068424836785 12616971 3 17822004277432830378 12788726 201 18263643025402548739 13631057 29 17388545074929657275 13675066 3 13118002197448375394 14341114 328 18259703385219272504 14739800 52 18266163111107709440 14790565 3 17911525298855086593 15183329 4 18339657646741844046 15806764 133 17418092165313973120 19377110 9 18113338634601485330 19427546 20 18335983160011480407 20101258 96 18194971966270206763 20511986 3 18040985241887069756 20645477 56 18271243824962563537 20715895 44 17540242151941665933 21033648 29 16988551403788317138 21033650 10 18267045919737954838 21065198 48 18259700095248060562 21065201 7 18201716250014270194 2297311 6 18202009875252799911 23227448 37 18413668006883449037 23557571 272 18060147543489020917 23559900 14 18057884637249208262 245318 6 17170698828266949084 268830 7 17603579712558571256 341906 21 18341324527074242304 3472631 163 18409735023494086453 34797466 226 17703515497049579676 38570 142 17605018986828818798 46194498 28 17488191581315851076 474 4 17821731607017679330 5104073 3 18040713671605629984 5281201 14 15985105202406463536 573450 72 18335689529686705666 633830 44 17967817107151668098 6823239 73 18060131072806880112 7808743 9 18411704257588579000 > 411.36 12.99 2.94 1.13 12.81 0.04 0.17 4.21 -1.98 -5.09 -0.24 1.93 -0.03 -2.26 > 895.179 > 222.8 > 2 5 10 $$$$